6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate

C30H49N5O6 — CID 145187165

IUPAC6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESC/C=C/C(NC(=O)CCCCCNC=O)C(C)C.COC(=O)C(NC(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIInChI=1S/C16H23N3O4.C14H26N2O2/c1-10(2)13(15(21)23-3)19-16(22)18-12(14(17)20)9-11-7-5-4-6-8-11;1-4-8-13(12(2)3)16-14(18)9-6-5-7-10-15-11-17/h4-8,10,12-13H,9H2,1-3H3,(H2,17,20)(H2,18,19,22);4,8,11-13H,5-7,9-10H2,1-3H3,(H,15,17)(H,16,18)/b;8-4+/t12-,13?;/m0./s1
InChIKeyOJNKOZSFWPHMOL-RXLSXQJNSA-N
MW575.75 g/mol
LogP2.59
Rot. Bonds17

About 6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate

6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 145187165) has the molecular formula C30H49N5O6 and a molecular weight of 575.75 g/mol. Its IUPAC name is 6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Name6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate
PubChem CID145187165
Molecular FormulaC30H49N5O6
Molecular Weight575.75 g/mol
Exact Mass575.37
IUPAC Name6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESC/C=C/C(NC(=O)CCCCCNC=O)C(C)C.COC(=O)C(NC(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIInChI=1S/C16H23N3O4.C14H26N2O2/c1-10(2)13(15(21)23-3)19-16(22)18-12(14(17)20)9-11-7-5-4-6-8-11;1-4-8-13(12(2)3)16-14(18)9-6-5-7-10-15-11-17/h4-8,10,12-13H,9H2,1-3H3,(H2,17,20)(H2,18,19,22);4,8,11-13H,5-7,9-10H2,1-3H3,(H,15,17)(H,16,18)/b;8-4+/t12-,13?;/m0./s1
InChIKeyOJNKOZSFWPHMOL-RXLSXQJNSA-N
XLogP2.59
TPSA168.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.75
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate?
The IUPAC name of 6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate (CID 145187165) is 6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for 6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate?
The canonical SMILES for 6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate is C/C=C/C(NC(=O)CCCCCNC=O)C(C)C.COC(=O)C(NC(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C.
What is the InChIKey of 6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate?
The InChIKey is OJNKOZSFWPHMOL-RXLSXQJNSA-N. The full InChI is InChI=1S/C16H23N3O4.C14H26N2O2/c1-10(2)13(15(21)23-3)19-16(22)18-12(14(17)20)9-11-7-5-4-6-8-11;1-4-8-13(12(2)3)16-14(18)9-6-5-7-10-15-11-17/h4-8,10,12-13H,9H2,1-3H3,(H2,17,20)(H2,18,19,22);4,8,11-13H,5-7,9-10H2,1-3H3,(H,15,17)(H,16,18)/b;8-4+/t12-,13?;/m0./s1.
What are the key properties of 6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate?
6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 575.75 g/mol, XLogP of 2.59, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 145187165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).